[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

C15H19F3N2O3 — CID 118128720

IUPAC[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCOCCN1C[C@@H](NC(=O)O)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H19F3N2O3/c1-23-6-5-20-8-12(13(9-20)19-14(21)22)10-3-2-4-11(7-10)15(16,17)18/h2-4,7,12-13,19H,5-6,8-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyHSEVWGUSVLCMJU-QWHCGFSZSA-N
MW332.32 g/mol
LogP2.39
Rot. Bonds5

About [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 118128720) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
PubChem CID118128720
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCOCCN1C[C@@H](NC(=O)O)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H19F3N2O3/c1-23-6-5-20-8-12(13(9-20)19-14(21)22)10-3-2-4-11(7-10)15(16,17)18/h2-4,7,12-13,19H,5-6,8-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyHSEVWGUSVLCMJU-QWHCGFSZSA-N
XLogP2.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (CID 118128720) is [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is COCCN1C[C@@H](NC(=O)O)[C@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is HSEVWGUSVLCMJU-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-23-6-5-20-8-12(13(9-20)19-14(21)22)10-3-2-4-11(7-10)15(16,17)18/h2-4,7,12-13,19H,5-6,8-9H2,1H3,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 332.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118128720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).